(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate

C12H25NO4 — CID 87303100

IUPAC(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate
SMILESCOC(C)(C)CC(CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15)
InChIKeyFMCOGNVWVHAQQN-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.69
Rot. Bonds5

About (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate

(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate (PubChem CID 87303100) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate
PubChem CID87303100
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate
SMILESCOC(C)(C)CC(CO)OC(=O)NC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15)
InChIKeyFMCOGNVWVHAQQN-UHFFFAOYSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate?
The IUPAC name of (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate (CID 87303100) is (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate.
What is the SMILES notation for (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate?
The canonical SMILES for (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate is COC(C)(C)CC(CO)OC(=O)NC(C)(C)C.
What is the InChIKey of (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate?
The InChIKey is FMCOGNVWVHAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-11(2,3)13-10(15)17-9(8-14)7-12(4,5)16-6/h9,14H,7-8H2,1-6H3,(H,13,15).
What are the key properties of (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate?
(1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate has a molecular weight of 247.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-methoxy-4-methylpentan-2-yl) N-tert-butylcarbamate is sourced from PubChem (CID 87303100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).